N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide

C25H26F3N7O4 — CID 25167713

IUPACN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide
SMILESO=C(NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1ccncc1
InChIInChI=1S/C25H26F3N7O4/c26-25(27,28)39-21-4-2-1-3-18(21)14-31-24-32-15-20(35(37)38)22(34-24)30-13-16-5-7-19(8-6-16)33-23(36)17-9-11-29-12-10-17/h1-4,9-12,15-16,19H,5-8,13-14H2,(H,33,36)(H2,30,31,32,34)
InChIKeyHOSMQUQMZVJLDH-UHFFFAOYSA-N
MW545.52 g/mol
LogP4.69
Rot. Bonds10

About N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide

N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide (PubChem CID 25167713) has the molecular formula C25H26F3N7O4 and a molecular weight of 545.52 g/mol. Its IUPAC name is N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide
PubChem CID25167713
Molecular FormulaC25H26F3N7O4
Molecular Weight545.52 g/mol
Exact Mass545.20
IUPAC NameN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide
SMILESO=C(NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1ccncc1
InChIInChI=1S/C25H26F3N7O4/c26-25(27,28)39-21-4-2-1-3-18(21)14-31-24-32-15-20(35(37)38)22(34-24)30-13-16-5-7-19(8-6-16)33-23(36)17-9-11-29-12-10-17/h1-4,9-12,15-16,19H,5-8,13-14H2,(H,33,36)(H2,30,31,32,34)
InChIKeyHOSMQUQMZVJLDH-UHFFFAOYSA-N
XLogP4.69
TPSA144.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide (CID 25167713) is N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide is O=C(NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1ccncc1.
What is the InChIKey of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide?
The InChIKey is HOSMQUQMZVJLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O4/c26-25(27,28)39-21-4-2-1-3-18(21)14-31-24-32-15-20(35(37)38)22(34-24)30-13-16-5-7-19(8-6-16)33-23(36)17-9-11-29-12-10-17/h1-4,9-12,15-16,19H,5-8,13-14H2,(H,33,36)(H2,30,31,32,34).
What are the key properties of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide?
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide has a molecular weight of 545.52 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyridine-4-carboxamide is sourced from PubChem (CID 25167713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).